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(Ebook PDF) Information Origins of the Chemical Bond 1st Edition by Roman Nalewajski ISBN 1616683058  978-1616683054 full chapters

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Information Origins of the Chemical Bond 1st Edition Roman F. Nalewajski Digital Instant Download

Author(s): Roman F. Nalewajski
ISBN(s): 9781611229295, 1611229294
Edition: 1
File Details: PDF, 7.57 MB
Year: 2010
Language: english
SKU: EB-51356312 Category: Tag:

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ISBN 10:1616683058

ISBN 13:978-1616683054

Author: Roman F. Nalewajski

The Information Theory (IT) is one of the youngest branches of the applied probability theory, in which the probability ideas have been introduced into the field of communication, control, and data processing. It has originated from the needs of practice, to create a theoretical model for the transmission of information, and evolved into an important chapter of the general theory of probability. An understanding of the distribution of information in molecules and its displacements accompanying chemical reactions, which involve the bond-forming and/or bond-breaking processes, is touched on in this book and provides an alternative perspective on molecular electronic structure. An insight into the entropic origins of chemical bonds and their coupling in chemical phenomena is central to many branches of chemistry.
 

Table of Contents:

  • Chapter 1: Introduction to Information Theory
    1.1. Entropy and Information
    1.2. Relative Measures of Information Content
    1.3. Dependent Probability Distributions
    1.4. Communication Systems and Their Entropy/Information Descriptors
    1.5. Several Probability Schemes
    1.6. Variational Principles

  • Chapter 2: Schrödinger Equations from Fisher Information
    2.1. Fisher Information for Complex Probability Amplitudes
    2.2. Continuity Equations
    2.3. Stationary Schrödinger Equation as Information Principle
    2.4. Time-Dependent Schrödinger Equation from Fisher Information
    2.5. Information Principle Generating Kohn-Sham Equations
    2.6. Information Principle for Adiabatic Separation of Electrons and Nuclei
    2.7. Superposition Principles

  • Chapter 3: Electron Distributions as Carriers of Information in Molecules
    3.1. Alternative Local Information Probes of Chemical Bonds
    3.2. Comparison Between Density-Difference and Information-Distance Diagrams
    3.3. Entropy Displacement Descriptors
    3.4. Illustrative Application to Prope llanes

  • Chapter 4: Bonded Atoms from Information Theory
    4.1. Chemical Concepts
    4.2. Stockholder Atoms-in-Molecules
    4.3. Information-Theoretic Justification
    4.4. Representative Information Densities

  • Chapter 5: Importance of Non-Additive Information Measures
    5.1. Alternative Resolutions and Their Additive and Non-Additive Components
    5.2. Electron Localization Function
    5.3. Contra-Gradient Criterion of Bond Localization
    5.4. Illustrative Applications
    5.5. Concluding Remarks

  • Chapter 6: Orbital Communication Theory of the Chemical Bond
    6.1. Introduction
    6.2. Molecular Information System in Atomic Orbital Resolution
    6.3. Covalent and Ionic Descriptors of Chemical Bonds
    6.4. Two-Orbital Model of Chemical Bond
    6.5. Bond-Weighted Channels and Wiberg Index
    6.6. Additive and Non-Additive Information Channels
    6.7. Many-Orbital Phenomena in OCT
    Conclusion

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Information Origins,Chemical Bond,Roman Nalewajski